N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide

C22H24ClN5O3 — CID 71157994

IUPACN-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CCNC(=O)C3CC3)c2=O)cc1
InChIInChI=1S/C22H24ClN5O3/c1-14(2)31-17-7-5-16(6-8-17)28-20(18-9-10-24-13-19(18)23)26-27(22(28)30)12-11-25-21(29)15-3-4-15/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyVCCMXQRTVJFZSQ-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.06
Rot. Bonds8

About N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide

N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide (PubChem CID 71157994) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide
PubChem CID71157994
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC NameN-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CCNC(=O)C3CC3)c2=O)cc1
InChIInChI=1S/C22H24ClN5O3/c1-14(2)31-17-7-5-16(6-8-17)28-20(18-9-10-24-13-19(18)23)26-27(22(28)30)12-11-25-21(29)15-3-4-15/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,29)
InChIKeyVCCMXQRTVJFZSQ-UHFFFAOYSA-N
XLogP3.06
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide (CID 71157994) is N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide is CC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CCNC(=O)C3CC3)c2=O)cc1.
What is the InChIKey of N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is VCCMXQRTVJFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-14(2)31-17-7-5-16(6-8-17)28-20(18-9-10-24-13-19(18)23)26-27(22(28)30)12-11-25-21(29)15-3-4-15/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide?
N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 441.92 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 71157994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).