1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea

C16H21Cl2N5O — CID 99812550

IUPAC1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)NCCCCn1cnnc1
InChIInChI=1S/C16H21Cl2N5O/c1-12(8-13-4-5-14(17)9-15(13)18)22-16(24)19-6-2-3-7-23-10-20-21-11-23/h4-5,9-12H,2-3,6-8H2,1H3,(H2,19,22,24)/t12-/m0/s1
InChIKeySZFAAVRETRYPGS-LBPRGKRZSA-N
MW370.28 g/mol
LogP3.30
Rot. Bonds8

About 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea

1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea (PubChem CID 99812550) has the molecular formula C16H21Cl2N5O and a molecular weight of 370.28 g/mol. Its IUPAC name is 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea
PubChem CID99812550
Molecular FormulaC16H21Cl2N5O
Molecular Weight370.28 g/mol
Exact Mass369.11
IUPAC Name1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea
SMILESC[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)NCCCCn1cnnc1
InChIInChI=1S/C16H21Cl2N5O/c1-12(8-13-4-5-14(17)9-15(13)18)22-16(24)19-6-2-3-7-23-10-20-21-11-23/h4-5,9-12H,2-3,6-8H2,1H3,(H2,19,22,24)/t12-/m0/s1
InChIKeySZFAAVRETRYPGS-LBPRGKRZSA-N
XLogP3.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408348
N-[2-(2,4-dichlorophenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 2447075
2-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634859
N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 23634860
2-(2,4-dichlorophenyl)-N-prop-2-enyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634975
2-(2,4-dichlorophenyl)-N-[(E)-3-phenylprop-2-enyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634976
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981
1-(2,4-Dichlorobenzyl)-4-hexadecyl-1H-1,2,4-triazol-4-ium bromide
CID 44207126
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45871435
N-[1-(4-chlorophenyl)propan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45893667
3-(4-chlorophenyl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 46994494

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea?
The IUPAC name of 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea (CID 99812550) is 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea.
What is the SMILES notation for 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea?
The canonical SMILES for 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea is C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)NCCCCn1cnnc1.
What is the InChIKey of 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea?
The InChIKey is SZFAAVRETRYPGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21Cl2N5O/c1-12(8-13-4-5-14(17)9-15(13)18)22-16(24)19-6-2-3-7-23-10-20-21-11-23/h4-5,9-12H,2-3,6-8H2,1H3,(H2,19,22,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea?
1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea has a molecular weight of 370.28 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,4-dichlorophenyl)propan-2-yl]-3-[4-(1,2,4-triazol-4-yl)butyl]urea is sourced from PubChem (CID 99812550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).