[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C12H14ClN5S — CID 63315081

IUPAC[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2ccc(Cl)nc2)n1C1CC1
InChIInChI=1S/C12H14ClN5S/c13-10-4-1-8(6-15-10)7-19-12-17-16-11(5-14)18(12)9-2-3-9/h1,4,6,9H,2-3,5,7,14H2
InChIKeyKQRUXYRFIIPLED-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.41
Rot. Bonds5

About [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315081) has the molecular formula C12H14ClN5S and a molecular weight of 295.80 g/mol. Its IUPAC name is [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315081
Molecular FormulaC12H14ClN5S
Molecular Weight295.80 g/mol
Exact Mass295.07
IUPAC Name[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2ccc(Cl)nc2)n1C1CC1
InChIInChI=1S/C12H14ClN5S/c13-10-4-1-8(6-15-10)7-19-12-17-16-11(5-14)18(12)9-2-3-9/h1,4,6,9H,2-3,5,7,14H2
InChIKeyKQRUXYRFIIPLED-UHFFFAOYSA-N
XLogP2.41
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 55203724
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55206590
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63314862
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 31048395
[4-cyclopropyl-5-(2-ethylbutylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 82927901
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969

Frequently Asked Questions

What is the IUPAC name of [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 63315081) is [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCc2ccc(Cl)nc2)n1C1CC1.
What is the InChIKey of [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KQRUXYRFIIPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5S/c13-10-4-1-8(6-15-10)7-19-12-17-16-11(5-14)18(12)9-2-3-9/h1,4,6,9H,2-3,5,7,14H2.
What are the key properties of [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 295.80 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).