1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C10H11ClN6O — CID 97158665

IUPAC1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cccnc1Cl)c1ncn[nH]1
InChIInChI=1S/C10H11ClN6O/c1-6(9-13-5-14-17-9)15-10(18)16-7-3-2-4-12-8(7)11/h2-6H,1H3,(H,13,14,17)(H2,15,16,18)/t6-/m0/s1
InChIKeyIMPQACBIHYRXHQ-LURJTMIESA-N
MW266.69 g/mol
LogP1.74
Rot. Bonds3

About 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 97158665) has the molecular formula C10H11ClN6O and a molecular weight of 266.69 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID97158665
Molecular FormulaC10H11ClN6O
Molecular Weight266.69 g/mol
Exact Mass266.07
IUPAC Name1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cccnc1Cl)c1ncn[nH]1
InChIInChI=1S/C10H11ClN6O/c1-6(9-13-5-14-17-9)15-10(18)16-7-3-2-4-12-8(7)11/h2-6H,1H3,(H,13,14,17)(H2,15,16,18)/t6-/m0/s1
InChIKeyIMPQACBIHYRXHQ-LURJTMIESA-N
XLogP1.74
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158674
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
2-hydroxy-3-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283408
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
ethyl (3R)-3-[(2-chloro-3-pyridinyl)carbamoylamino]butanoate
CID 96542162
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
1-(2-ethylquinolin-4-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 124728310
2-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283558
N-[2-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 106282108
1-(2-chloro-3-pyridinyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111486854

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 97158665) is 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is C[C@H](NC(=O)Nc1cccnc1Cl)c1ncn[nH]1.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is IMPQACBIHYRXHQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClN6O/c1-6(9-13-5-14-17-9)15-10(18)16-7-3-2-4-12-8(7)11/h2-6H,1H3,(H,13,14,17)(H2,15,16,18)/t6-/m0/s1.
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 266.69 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 97158665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).