N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide

C16H21ClN6O3 — CID 97453184

IUPACN-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
SMILESCCn1ncnc1[C@H](C)NC(=O)Nc1cc(NC(=O)COC)ccc1Cl
InChIInChI=1S/C16H21ClN6O3/c1-4-23-15(18-9-19-23)10(2)20-16(25)22-13-7-11(5-6-12(13)17)21-14(24)8-26-3/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)(H2,20,22,25)/t10-/m0/s1
InChIKeySQODOSGNNWKKCI-JTQLQIEISA-N
MW380.84 g/mol
LogP2.42
Rot. Bonds7

About N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide

N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide (PubChem CID 97453184) has the molecular formula C16H21ClN6O3 and a molecular weight of 380.84 g/mol. Its IUPAC name is N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
PubChem CID97453184
Molecular FormulaC16H21ClN6O3
Molecular Weight380.84 g/mol
Exact Mass380.14
IUPAC NameN-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
SMILESCCn1ncnc1[C@H](C)NC(=O)Nc1cc(NC(=O)COC)ccc1Cl
InChIInChI=1S/C16H21ClN6O3/c1-4-23-15(18-9-19-23)10(2)20-16(25)22-13-7-11(5-6-12(13)17)21-14(24)8-26-3/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)(H2,20,22,25)/t10-/m0/s1
InChIKeySQODOSGNNWKKCI-JTQLQIEISA-N
XLogP2.42
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-methoxyethyl)-2-methylindol-5-yl]urea
CID 126436507
1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72873863
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 125169465
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454009
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
CID 97434949
1-(1-ethyltriazol-4-yl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454722
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
N-[4-chloro-3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]propanamide
CID 2995282
1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide (CID 97453184) is N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide is CCn1ncnc1[C@H](C)NC(=O)Nc1cc(NC(=O)COC)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide?
The InChIKey is SQODOSGNNWKKCI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21ClN6O3/c1-4-23-15(18-9-19-23)10(2)20-16(25)22-13-7-11(5-6-12(13)17)21-14(24)8-26-3/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)(H2,20,22,25)/t10-/m0/s1.
What are the key properties of N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide?
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide has a molecular weight of 380.84 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 97453184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).