3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

C17H15Cl3N6OS — CID 146189771

IUPAC3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H15Cl3N6OS/c1-9(15-23-8-24-26(15)17-21-5-2-6-22-17)25(7-10-3-4-10)16(27)13-11(18)12(19)14(20)28-13/h2,5-6,8-10H,3-4,7H2,1H3
InChIKeyNNWBUKZPCPQRBK-UHFFFAOYSA-N
MW457.77 g/mol
LogP4.69
Rot. Bonds6

About 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide

3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 146189771) has the molecular formula C17H15Cl3N6OS and a molecular weight of 457.77 g/mol. Its IUPAC name is 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID146189771
Molecular FormulaC17H15Cl3N6OS
Molecular Weight457.77 g/mol
Exact Mass456.01
IUPAC Name3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
SMILESCC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1sc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H15Cl3N6OS/c1-9(15-23-8-24-26(15)17-21-5-2-6-22-17)25(7-10-3-4-10)16(27)13-11(18)12(19)14(20)28-13/h2,5-6,8-10H,3-4,7H2,1H3
InChIKeyNNWBUKZPCPQRBK-UHFFFAOYSA-N
XLogP4.69
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-Chloro-N-{4-[(dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}thiophene-2-carboxamide
CID 91911057
2,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 146189773
4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
CID 146191560
5-chloro-N-(2-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)thiophene-2-carboxamide
CID 122289893
(4-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)(5-chlorothiophen-2-yl)methanone
CID 122337254
(5-chlorothiophen-2-yl)(4-(2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 122337751
(5-chlorothiophen-2-yl)(4-(6-(3-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 122344798
5-chloro-N-[4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 171142030

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 146189771) is 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is CC(c1ncnn1-c1ncccn1)N(CC1CC1)C(=O)c1sc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is NNWBUKZPCPQRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N6OS/c1-9(15-23-8-24-26(15)17-21-5-2-6-22-17)25(7-10-3-4-10)16(27)13-11(18)12(19)14(20)28-13/h2,5-6,8-10H,3-4,7H2,1H3.
What are the key properties of 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 457.77 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 146189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).