4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine

C18H14ClN5S — CID 141325603

IUPAC4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine
SMILESNc1cc(-c2cc(Cc3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C18H14ClN5S/c19-14-3-1-11(2-4-14)7-13-8-15(12-5-6-21-16(20)9-12)25-17(13)18-22-10-23-24-18/h1-6,8-10H,7H2,(H2,20,21)(H,22,23,24)
InChIKeyIUAMMZQSEZNAFW-UHFFFAOYSA-N
MW367.87 g/mol
LogP4.42
Rot. Bonds4

About 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine

4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine (PubChem CID 141325603) has the molecular formula C18H14ClN5S and a molecular weight of 367.87 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine
PubChem CID141325603
Molecular FormulaC18H14ClN5S
Molecular Weight367.87 g/mol
Exact Mass367.07
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine
SMILESNc1cc(-c2cc(Cc3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1
InChIInChI=1S/C18H14ClN5S/c19-14-3-1-11(2-4-14)7-13-8-15(12-5-6-21-16(20)9-12)25-17(13)18-22-10-23-24-18/h1-6,8-10H,7H2,(H2,20,21)(H,22,23,24)
InChIKeyIUAMMZQSEZNAFW-UHFFFAOYSA-N
XLogP4.42
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine with MolForge

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Related Compounds

4-(3-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,2,4-triazol-5-yl)pyridine
CID 4356253
7-(2-chlorophenyl)-13-methyl-4-[(Z)-2-pyridin-2-ylethenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 44281731
7-(4-Chlorophenyl)-4,5,13-trimethyl-9-(pyridin-3-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 127026880
7-(4-Chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 127026881
3-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 155563034
2-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
CID 59757998
US11186588, Example 25
CID 141717499
US11186588, Example 26
CID 141717556
4-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 963518
4-[5-[5-(2-Chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]-4-methylthiophen-2-yl]pyridine
CID 66855562
US11186588, Example 42
CID 141717645
US11186588, Example 57
CID 141717477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine (CID 141325603) is 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine is Nc1cc(-c2cc(Cc3ccc(Cl)cc3)c(-c3ncn[nH]3)s2)ccn1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine?
The InChIKey is IUAMMZQSEZNAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5S/c19-14-3-1-11(2-4-14)7-13-8-15(12-5-6-21-16(20)9-12)25-17(13)18-22-10-23-24-18/h1-6,8-10H,7H2,(H2,20,21)(H,22,23,24).
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine?
4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine has a molecular weight of 367.87 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]pyridin-2-amine is sourced from PubChem (CID 141325603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).