N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

C16H20ClN5O2S — CID 42978169

IUPACN-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCCn1c(SC(C(=O)NC(N)=O)C(C)C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O2S/c1-4-22-13(10-5-7-11(17)8-6-10)20-21-16(22)25-12(9(2)3)14(23)19-15(18)24/h5-9,12H,4H2,1-3H3,(H3,18,19,23,24)
InChIKeyIWRBBFBMDURREV-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.93
Rot. Bonds6

About N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide

N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (PubChem CID 42978169) has the molecular formula C16H20ClN5O2S and a molecular weight of 381.89 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
PubChem CID42978169
Molecular FormulaC16H20ClN5O2S
Molecular Weight381.89 g/mol
Exact Mass381.10
IUPAC NameN-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
SMILESCCn1c(SC(C(=O)NC(N)=O)C(C)C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN5O2S/c1-4-22-13(10-5-7-11(17)8-6-10)20-21-16(22)25-12(9(2)3)14(23)19-15(18)24/h5-9,12H,4H2,1-3H3,(H3,18,19,23,24)
InChIKeyIWRBBFBMDURREV-UHFFFAOYSA-N
XLogP2.93
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 25386754
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
(2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7183732
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7915698
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7170281
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134997
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2660015
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
(2R)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 2615962

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The IUPAC name of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide (CID 42978169) is N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide.
What is the SMILES notation for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The canonical SMILES for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is CCn1c(SC(C(=O)NC(N)=O)C(C)C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
The InChIKey is IWRBBFBMDURREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2S/c1-4-22-13(10-5-7-11(17)8-6-10)20-21-16(22)25-12(9(2)3)14(23)19-15(18)24/h5-9,12H,4H2,1-3H3,(H3,18,19,23,24).
What are the key properties of N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide?
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide has a molecular weight of 381.89 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide is sourced from PubChem (CID 42978169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).