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

C17H16Cl2N6OS — CID 146191560

IUPAC4,5-dichloro-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)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C17H16Cl2N6OS/c1-10(15-22-9-23-25(15)17-20-5-2-6-21-17)24(8-11-3-4-11)16(26)13-7-12(18)14(19)27-13/h2,5-7,9-11H,3-4,8H2,1H3
InChIKeyFZESTZMBHZUFKM-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.04
Rot. Bonds6

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

4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (PubChem CID 146191560) has the molecular formula C17H16Cl2N6OS and a molecular weight of 423.33 g/mol. Its IUPAC name is 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide
PubChem CID146191560
Molecular FormulaC17H16Cl2N6OS
Molecular Weight423.33 g/mol
Exact Mass422.05
IUPAC Name4,5-dichloro-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)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C17H16Cl2N6OS/c1-10(15-22-9-23-25(15)17-20-5-2-6-21-17)24(8-11-3-4-11)16(26)13-7-12(18)14(19)27-13/h2,5-7,9-11H,3-4,8H2,1H3
InChIKeyFZESTZMBHZUFKM-UHFFFAOYSA-N
XLogP4.04
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide (CID 146191560) is 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dichloro-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)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is FZESTZMBHZUFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6OS/c1-10(15-22-9-23-25(15)17-20-5-2-6-21-17)24(8-11-3-4-11)16(26)13-7-12(18)14(19)27-13/h2,5-7,9-11H,3-4,8H2,1H3.
What are the key properties of 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide?
4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 423.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 146191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).