N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

C21H29N5O3S — CID 2967753

IUPACN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1C(CO)NC(=O)c1ccccc1
InChIInChI=1S/C21H29N5O3S/c1-2-26-19(17(13-27)23-20(29)15-9-5-3-6-10-15)24-25-21(26)30-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,16-17,27H,2,4,7-8,11-14H2,1H3,(H,22,28)(H,23,29)
InChIKeyRUFZMNVWGRYESB-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.30
Rot. Bonds9

About N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide

N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (PubChem CID 2967753) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
PubChem CID2967753
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide
SMILESCCn1c(SCC(=O)NC2CCCCC2)nnc1C(CO)NC(=O)c1ccccc1
InChIInChI=1S/C21H29N5O3S/c1-2-26-19(17(13-27)23-20(29)15-9-5-3-6-10-15)24-25-21(26)30-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,16-17,27H,2,4,7-8,11-14H2,1H3,(H,22,28)(H,23,29)
InChIKeyRUFZMNVWGRYESB-UHFFFAOYSA-N
XLogP2.30
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The IUPAC name of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide (CID 2967753) is N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide.
What is the SMILES notation for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The canonical SMILES for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is CCn1c(SCC(=O)NC2CCCCC2)nnc1C(CO)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
The InChIKey is RUFZMNVWGRYESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-2-26-19(17(13-27)23-20(29)15-9-5-3-6-10-15)24-25-21(26)30-14-18(28)22-16-11-7-4-8-12-16/h3,5-6,9-10,16-17,27H,2,4,7-8,11-14H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide?
N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide has a molecular weight of 431.56 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]benzamide is sourced from PubChem (CID 2967753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).