N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide

C14H17N7OS — CID 139974231

IUPACN,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(SCc2cn3cccnc3n2)n1
InChIInChI=1S/C14H17N7OS/c1-3-19(4-2)14(22)21-10-16-13(18-21)23-9-11-8-20-7-5-6-15-12(20)17-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYYITVCRFCQUTLF-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.92
Rot. Bonds5

About N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide

N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide (PubChem CID 139974231) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide
PubChem CID139974231
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC NameN,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(SCc2cn3cccnc3n2)n1
InChIInChI=1S/C14H17N7OS/c1-3-19(4-2)14(22)21-10-16-13(18-21)23-9-11-8-20-7-5-6-15-12(20)17-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYYITVCRFCQUTLF-UHFFFAOYSA-N
XLogP1.92
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide (CID 139974231) is N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide is CCN(CC)C(=O)n1cnc(SCc2cn3cccnc3n2)n1.
What is the InChIKey of N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is YYITVCRFCQUTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7OS/c1-3-19(4-2)14(22)21-10-16-13(18-21)23-9-11-8-20-7-5-6-15-12(20)17-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide?
N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 331.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 139974231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).