N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H18ClN5O3S — CID 4002580

IUPACN-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C16H18ClN5O3S/c17-11-5-3-10(4-6-11)14-20-21-16(26-9-13(23)19-15(18)24)22(14)8-12-2-1-7-25-12/h3-6,12H,1-2,7-9H2,(H3,18,19,23,24)
InChIKeyUVZUQRSCDQDUJI-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.06
Rot. Bonds6

About N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4002580) has the molecular formula C16H18ClN5O3S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4002580
Molecular FormulaC16H18ClN5O3S
Molecular Weight395.87 g/mol
Exact Mass395.08
IUPAC NameN-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1
InChIInChI=1S/C16H18ClN5O3S/c17-11-5-3-10(4-6-11)14-20-21-16(26-9-13(23)19-15(18)24)22(14)8-12-2-1-7-25-12/h3-6,12H,1-2,7-9H2,(H3,18,19,23,24)
InChIKeyUVZUQRSCDQDUJI-UHFFFAOYSA-N
XLogP2.06
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4002580) is N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC1CCCO1.
What is the InChIKey of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UVZUQRSCDQDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3S/c17-11-5-3-10(4-6-11)14-20-21-16(26-9-13(23)19-15(18)24)22(14)8-12-2-1-7-25-12/h3-6,12H,1-2,7-9H2,(H3,18,19,23,24).
What are the key properties of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.87 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4002580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).