N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide

C20H21ClN6O — CID 154740580

IUPACN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide
SMILESO=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(NCC2CC2)nc1
InChIInChI=1S/C20H21ClN6O/c21-16-6-3-14(4-7-16)19-25-18(26-27-19)9-10-22-20(28)15-5-8-17(24-12-15)23-11-13-1-2-13/h3-8,12-13H,1-2,9-11H2,(H,22,28)(H,23,24)(H,25,26,27)
InChIKeyNMXHXBVHIGCARD-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.31
Rot. Bonds8

About N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide

N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide (PubChem CID 154740580) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide
PubChem CID154740580
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC NameN-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide
SMILESO=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(NCC2CC2)nc1
InChIInChI=1S/C20H21ClN6O/c21-16-6-3-14(4-7-16)19-25-18(26-27-19)9-10-22-20(28)15-5-8-17(24-12-15)23-11-13-1-2-13/h3-8,12-13H,1-2,9-11H2,(H,22,28)(H,23,24)(H,25,26,27)
InChIKeyNMXHXBVHIGCARD-UHFFFAOYSA-N
XLogP3.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide (CID 154740580) is N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide is O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccc(NCC2CC2)nc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide?
The InChIKey is NMXHXBVHIGCARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-16-6-3-14(4-7-16)19-25-18(26-27-19)9-10-22-20(28)15-5-8-17(24-12-15)23-11-13-1-2-13/h3-8,12-13H,1-2,9-11H2,(H,22,28)(H,23,24)(H,25,26,27).
What are the key properties of N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide?
N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]ethyl]-6-(cyclopropylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 154740580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).