4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

C20H25N7O2S — CID 155418257

IUPAC4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1cnc(C(C)C(C)SNc2nnc(-c3cccc(OC)n3)n2C2CC2)nc1
InChIInChI=1S/C20H25N7O2S/c1-12(18-21-10-15(28-3)11-22-18)13(2)30-26-20-25-24-19(27(20)14-8-9-14)16-6-5-7-17(23-16)29-4/h5-7,10-14H,8-9H2,1-4H3,(H,25,26)
InChIKeyMXMUQNFTAIIHIE-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.73
Rot. Bonds9

About 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 155418257) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID155418257
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
SMILESCOc1cnc(C(C)C(C)SNc2nnc(-c3cccc(OC)n3)n2C2CC2)nc1
InChIInChI=1S/C20H25N7O2S/c1-12(18-21-10-15(28-3)11-22-18)13(2)30-26-20-25-24-19(27(20)14-8-9-14)16-6-5-7-17(23-16)29-4/h5-7,10-14H,8-9H2,1-4H3,(H,25,26)
InChIKeyMXMUQNFTAIIHIE-UHFFFAOYSA-N
XLogP3.73
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine
CID 155418253
N-[4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 134523256
1-(5-chloropyrimidin-2-yl)-N-[4-cyclohexyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522560
5-(methoxymethyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 142580035
4-(4-fluorophenyl)-N-[1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 145191358
4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 145191355
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(2,2,3,3-tetradeuteriocyclopropyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 142354062
4-[(2R)-butan-2-yl]-N-[1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfanyl-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 155418329
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-[(2R)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134523312
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134523260
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701381
(1R,2S)-1-(5-chloro-2-pyridinyl)-1-methoxy-N-[5-(6-methoxy-2-pyridinyl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 122701154

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine (CID 155418257) is 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is COc1cnc(C(C)C(C)SNc2nnc(-c3cccc(OC)n3)n2C2CC2)nc1.
What is the InChIKey of 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is MXMUQNFTAIIHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-12(18-21-10-15(28-3)11-22-18)13(2)30-26-20-25-24-19(27(20)14-8-9-14)16-6-5-7-17(23-16)29-4/h5-7,10-14H,8-9H2,1-4H3,(H,25,26).
What are the key properties of 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 427.53 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(6-methoxy-2-pyridinyl)-N-[3-(5-methoxypyrimidin-2-yl)butan-2-ylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 155418257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).