1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide

C20H22N4OS — CID 146616399

IUPAC1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide
SMILESCCn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1C1C=CC=CC1
InChIInChI=1S/C20H22N4OS/c1-2-24-17(15-9-5-3-6-10-15)22-23-19(24)26-20(13-14-20)18(25)21-16-11-7-4-8-12-16/h3-9,11-12,15H,2,10,13-14H2,1H3,(H,21,25)
InChIKeyMTKHMTLJSIFWBX-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.16
Rot. Bonds6

About 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide

1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 146616399) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide
PubChem CID146616399
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide
SMILESCCn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1C1C=CC=CC1
InChIInChI=1S/C20H22N4OS/c1-2-24-17(15-9-5-3-6-10-15)22-23-19(24)26-20(13-14-20)18(25)21-16-11-7-4-8-12-16/h3-9,11-12,15H,2,10,13-14H2,1H3,(H,21,25)
InChIKeyMTKHMTLJSIFWBX-UHFFFAOYSA-N
XLogP4.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide (CID 146616399) is 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide is CCn1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1C1C=CC=CC1.
What is the InChIKey of 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide?
The InChIKey is MTKHMTLJSIFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-24-17(15-9-5-3-6-10-15)22-23-19(24)26-20(13-14-20)18(25)21-16-11-7-4-8-12-16/h3-9,11-12,15H,2,10,13-14H2,1H3,(H,21,25).
What are the key properties of 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide?
1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 146616399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).