N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C16H19N9O — CID 156586379

IUPACN-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1nc(CCNC(=O)c2nc(-n3cnnc3)n[nH]2)nc2c1CCCC2
InChIInChI=1S/C16H19N9O/c1-10-11-4-2-3-5-12(11)21-13(20-10)6-7-17-15(26)14-22-16(24-23-14)25-8-18-19-9-25/h8-9H,2-7H2,1H3,(H,17,26)(H,22,23,24)
InChIKeyMVFFLNUPFBSJBS-UHFFFAOYSA-N
MW353.39 g/mol
LogP0.34
Rot. Bonds5

About N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 156586379) has the molecular formula C16H19N9O and a molecular weight of 353.39 g/mol. Its IUPAC name is N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID156586379
Molecular FormulaC16H19N9O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC NameN-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCc1nc(CCNC(=O)c2nc(-n3cnnc3)n[nH]2)nc2c1CCCC2
InChIInChI=1S/C16H19N9O/c1-10-11-4-2-3-5-12(11)21-13(20-10)6-7-17-15(26)14-22-16(24-23-14)25-8-18-19-9-25/h8-9H,2-7H2,1H3,(H,17,26)(H,22,23,24)
InChIKeyMVFFLNUPFBSJBS-UHFFFAOYSA-N
XLogP0.34
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 156586379) is N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is Cc1nc(CCNC(=O)c2nc(-n3cnnc3)n[nH]2)nc2c1CCCC2.
What is the InChIKey of N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MVFFLNUPFBSJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O/c1-10-11-4-2-3-5-12(11)21-13(20-10)6-7-17-15(26)14-22-16(24-23-14)25-8-18-19-9-25/h8-9H,2-7H2,1H3,(H,17,26)(H,22,23,24).
What are the key properties of N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 353.39 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 156586379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).