3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C12H17N5OS — CID 80650643

IUPAC3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O
InChIInChI=1S/C12H17N5OS/c1-3-4-17-11(18)15-16-12(17)19-10-8(2)5-9(6-13)7-14-10/h5,7H,3-4,6,13H2,1-2H3,(H,15,18)
InChIKeyHLQVNUGVKSOATE-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.29
Rot. Bonds5

About 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80650643) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80650643
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O
InChIInChI=1S/C12H17N5OS/c1-3-4-17-11(18)15-16-12(17)19-10-8(2)5-9(6-13)7-14-10/h5,7H,3-4,6,13H2,1-2H3,(H,15,18)
InChIKeyHLQVNUGVKSOATE-UHFFFAOYSA-N
XLogP1.29
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 80651573
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63817820
4-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651151
3-[4-(2-aminopropyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819859
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 82813737
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
3-[[5-(2-aminobutyl)-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80639454
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
3-[[6-(1-hydroxyethyl)-3-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 83129119
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63676563

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 80650643) is 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ncc(CN)cc2C)n[nH]c1=O.
What is the InChIKey of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HLQVNUGVKSOATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-4-17-11(18)15-16-12(17)19-10-8(2)5-9(6-13)7-14-10/h5,7H,3-4,6,13H2,1-2H3,(H,15,18).
What are the key properties of 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 279.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80650643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).