(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride

C21H33ClN4O — CID 163334980

IUPAC(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)(C)C)CC[C@H]1N.Cl
InChIInChI=1S/C21H32N4O.ClH/c1-5-13-26-18-14-16(11-12-17(18)22)20-23-19(15-9-7-6-8-10-15)24-25(20)21(2,3)4;/h6-10,16-18H,5,11-14,22H2,1-4H3;1H/t16-,17+,18+;/m0./s1
InChIKeyGZIIKXDCMFCOTH-QQBJDQAASA-N
MW392.98 g/mol
LogP4.51
Rot. Bonds5

About (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride

(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride (PubChem CID 163334980) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
PubChem CID163334980
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
SMILESCCCO[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)(C)C)CC[C@H]1N.Cl
InChIInChI=1S/C21H32N4O.ClH/c1-5-13-26-18-14-16(11-12-17(18)22)20-23-19(15-9-7-6-8-10-15)24-25(20)21(2,3)4;/h6-10,16-18H,5,11-14,22H2,1-4H3;1H/t16-,17+,18+;/m0./s1
InChIKeyGZIIKXDCMFCOTH-QQBJDQAASA-N
XLogP4.51
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride?
The IUPAC name of (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride (CID 163334980) is (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride?
The canonical SMILES for (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride is CCCO[C@@H]1C[C@@H](c2nc(-c3ccccc3)nn2C(C)(C)C)CC[C@H]1N.Cl.
What is the InChIKey of (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride?
The InChIKey is GZIIKXDCMFCOTH-QQBJDQAASA-N. The full InChI is InChI=1S/C21H32N4O.ClH/c1-5-13-26-18-14-16(11-12-17(18)22)20-23-19(15-9-7-6-8-10-15)24-25(20)21(2,3)4;/h6-10,16-18H,5,11-14,22H2,1-4H3;1H/t16-,17+,18+;/m0./s1.
What are the key properties of (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride?
(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride has a molecular weight of 392.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 163334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).