1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole

C12H16Cl3N3 — CID 174975377

IUPAC1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole
SMILESClC1(C(CCCn2cncn2)[C@@H]2CC2(Cl)Cl)CC1
InChIInChI=1S/C12H16Cl3N3/c13-11(3-4-11)9(10-6-12(10,14)15)2-1-5-18-8-16-7-17-18/h7-10H,1-6H2/t9?,10-/m0/s1
InChIKeyXTBGKVZBKAMAPL-AXDSSHIGSA-N
MW308.64 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole

1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole (PubChem CID 174975377) has the molecular formula C12H16Cl3N3 and a molecular weight of 308.64 g/mol. Its IUPAC name is 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole
PubChem CID174975377
Molecular FormulaC12H16Cl3N3
Molecular Weight308.64 g/mol
Exact Mass307.04
IUPAC Name1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole
SMILESClC1(C(CCCn2cncn2)[C@@H]2CC2(Cl)Cl)CC1
InChIInChI=1S/C12H16Cl3N3/c13-11(3-4-11)9(10-6-12(10,14)15)2-1-5-18-8-16-7-17-18/h7-10H,1-6H2/t9?,10-/m0/s1
InChIKeyXTBGKVZBKAMAPL-AXDSSHIGSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
1-(3-methylsulfanylpropyl)-1,2,4-triazole
CID 115651022
1-[3-[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]propyl]-1,2,4-triazole
CID 123828627
10-(1,2,4-triazol-1-yl)decan-1-amine
CID 19742667
N-methyl-5-(1,2,4-triazol-1-yl)pentan-1-amine
CID 62449237
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
1-(3-ethylsulfonylpropyl)-1,2,4-triazole
CID 65097350
3-[5-(1,2,4-triazol-1-yl)pentan-2-yloxy]propan-1-ol
CID 129273593
2-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]cyclopropan-1-amine
CID 115716745

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole?
The IUPAC name of 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole (CID 174975377) is 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole is ClC1(C(CCCn2cncn2)[C@@H]2CC2(Cl)Cl)CC1.
What is the InChIKey of 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole?
The InChIKey is XTBGKVZBKAMAPL-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H16Cl3N3/c13-11(3-4-11)9(10-6-12(10,14)15)2-1-5-18-8-16-7-17-18/h7-10H,1-6H2/t9?,10-/m0/s1.
What are the key properties of 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole?
1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole has a molecular weight of 308.64 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chlorocyclopropyl)-4-[(1S)-2,2-dichlorocyclopropyl]butyl]-1,2,4-triazole is sourced from PubChem (CID 174975377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).