1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea

C21H26N6O2 — CID 130471114

IUPAC1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N2C=C(CN3CCOCC3)NN2)cc1
InChIInChI=1S/C21H26N6O2/c1-16-4-2-3-5-20(16)23-21(28)22-17-6-8-19(9-7-17)27-15-18(24-25-27)14-26-10-12-29-13-11-26/h2-9,15,24-25H,10-14H2,1H3,(H2,22,23,28)
InChIKeyKGWHUGJGOLTBAZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.64
Rot. Bonds5

About 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea

1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea (PubChem CID 130471114) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
PubChem CID130471114
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N2C=C(CN3CCOCC3)NN2)cc1
InChIInChI=1S/C21H26N6O2/c1-16-4-2-3-5-20(16)23-21(28)22-17-6-8-19(9-7-17)27-15-18(24-25-27)14-26-10-12-29-13-11-26/h2-9,15,24-25H,10-14H2,1H3,(H2,22,23,28)
InChIKeyKGWHUGJGOLTBAZ-UHFFFAOYSA-N
XLogP2.64
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
1-(4-hydroxy-2-methylphenyl)-3-[2-(morpholin-4-ylmethyl)phenyl]urea
CID 122150685
1-(2-methylphenyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 87008869
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
3-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]-3-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 18404524
N-(2-methylphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 175654128
(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159966503
1-(4-chlorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 27869101
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107
2-(2-methylphenyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]acetamide
CID 51327232
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592918
1-(2-methylphenyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076552

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea (CID 130471114) is 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(N2C=C(CN3CCOCC3)NN2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The InChIKey is KGWHUGJGOLTBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-16-4-2-3-5-20(16)23-21(28)22-17-6-8-19(9-7-17)27-15-18(24-25-27)14-26-10-12-29-13-11-26/h2-9,15,24-25H,10-14H2,1H3,(H2,22,23,28).
What are the key properties of 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea has a molecular weight of 394.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea is sourced from PubChem (CID 130471114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).