[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

C18H13ClN6OS — CID 133081408

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H13ClN6OS/c19-15-6-5-14(27-15)11-22-18-23-16(12-3-1-7-20-9-12)24-25(18)17(26)13-4-2-8-21-10-13/h1-10H,11H2,(H,22,23,24)
InChIKeyZNYMRWKIVQTALJ-UHFFFAOYSA-N
MW396.86 g/mol
LogP3.75
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 133081408) has the molecular formula C18H13ClN6OS and a molecular weight of 396.86 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
PubChem CID133081408
Molecular FormulaC18H13ClN6OS
Molecular Weight396.86 g/mol
Exact Mass396.06
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)s1
InChIInChI=1S/C18H13ClN6OS/c19-15-6-5-14(27-15)11-22-18-23-16(12-3-1-7-20-9-12)24-25(18)17(26)13-4-2-8-21-10-13/h1-10H,11H2,(H,22,23,24)
InChIKeyZNYMRWKIVQTALJ-UHFFFAOYSA-N
XLogP3.75
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2982856
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 3296582
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 67450762
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3922831
1-[3-pyridin-3-yl-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
CID 2980597
[5-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3897893
[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3432212
(2-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 2979853
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 2972353
[5-[(4-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 6501108
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3896976
(4-fluorophenyl)-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4617702

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (CID 133081408) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is ZNYMRWKIVQTALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6OS/c19-15-6-5-14(27-15)11-22-18-23-16(12-3-1-7-20-9-12)24-25(18)17(26)13-4-2-8-21-10-13/h1-10H,11H2,(H,22,23,24).
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 396.86 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 133081408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).